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All results from a given calculation for CH2Cl2 (Methylene chloride)

using model chemistry: B97D3/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/aug-cc-pVDZ
 hartrees
Energy at 0K-959.752750
Energy at 298.15K-959.755156
HF Energy-959.752750
Nuclear repulsion energy132.340921
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B97D3/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3060 3060 8.71 106.37 0.05 0.09
2 A1 1391 1391 0.00 6.52 0.70 0.82
3 A1 676 676 11.56 17.86 0.07 0.13
4 A1 274 274 0.33 5.08 0.41 0.58
5 A2 1126 1126 0.00 1.75 0.75 0.86
6 B1 3153 3153 0.03 53.15 0.75 0.86
7 B1 874 874 1.36 0.54 0.75 0.86
8 B2 1230 1230 37.01 0.09 0.75 0.86
9 B2 674 674 172.50 3.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6229.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6229.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B97D3/aug-cc-pVDZ
ABC
1.05537 0.10632 0.09848

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
H2 -0.913 0.000 1.382
H3 0.913 0.000 1.382
Cl4 0.000 1.498 -0.218
Cl5 0.000 -1.498 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09571.09571.79781.7978
H21.09571.82532.37452.3745
H31.09571.82532.37452.3745
Cl41.79782.37452.37452.9955
Cl51.79782.37452.37452.9955

picture of Methylene chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.810 H2 C1 Cl4 107.822
H2 C1 Cl5 107.822 H3 C1 Cl4 107.822
H3 C1 Cl5 107.822 Cl4 C1 Cl5 112.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.030      
2 H 0.024      
3 H 0.024      
4 Cl -0.009      
5 Cl -0.009      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.684 1.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.452 0.000 0.000
y 0.000 -33.972 0.000
z 0.000 0.000 -29.773
Traceless
 xyz
x 0.421 0.000 0.000
y 0.000 -3.360 0.000
z 0.000 0.000 2.939
Polar
3z2-r25.878
x2-y22.520
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.184 0.000 0.000
y 0.000 8.481 0.000
z 0.000 0.000 5.838


<r2> (average value of r2) Å2
<r2> 106.811
(<r2>)1/2 10.335